4-hexyl-5-methylidene-2-pentyl-1,3-dioxane

C16H30O2 — CID 174895666

IUPAC4-hexyl-5-methylidene-2-pentyl-1,3-dioxane
SMILESC=C1COC(CCCCC)OC1CCCCCC
InChIInChI=1S/C16H30O2/c1-4-6-8-10-11-15-14(3)13-17-16(18-15)12-9-7-5-2/h15-16H,3-13H2,1-2H3
InChIKeyAKHMJNFDXNHNLH-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.83
Rot. Bonds9

About 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane

4-hexyl-5-methylidene-2-pentyl-1,3-dioxane (PubChem CID 174895666) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane.

Molecular Properties

Compound Name4-hexyl-5-methylidene-2-pentyl-1,3-dioxane
PubChem CID174895666
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name4-hexyl-5-methylidene-2-pentyl-1,3-dioxane
SMILESC=C1COC(CCCCC)OC1CCCCCC
InChIInChI=1S/C16H30O2/c1-4-6-8-10-11-15-14(3)13-17-16(18-15)12-9-7-5-2/h15-16H,3-13H2,1-2H3
InChIKeyAKHMJNFDXNHNLH-UHFFFAOYSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane?
The IUPAC name of 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane (CID 174895666) is 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane.
What is the SMILES notation for 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane?
The canonical SMILES for 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane is C=C1COC(CCCCC)OC1CCCCCC.
What is the InChIKey of 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane?
The InChIKey is AKHMJNFDXNHNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-6-8-10-11-15-14(3)13-17-16(18-15)12-9-7-5-2/h15-16H,3-13H2,1-2H3.
What are the key properties of 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane?
4-hexyl-5-methylidene-2-pentyl-1,3-dioxane has a molecular weight of 254.41 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-methylidene-2-pentyl-1,3-dioxane is sourced from PubChem (CID 174895666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).